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This study establishes a quantitative baseline for assessing how structural defects, dopants, or surface functionalization may enhance water adsorption, providing insights for the rational design of graphene-based materials in water purification, sensing, and nanofluidic applications.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>In this work, we employed density functional theory (DFT) with the vdW-C09 functional to investigate the adsorption of a single water molecule on pristine graphene, accurately accounting for long-range dispersion forces. Three high-symmetry adsorption sites\u2014the center of the hexagonal ring, the C\u2013C bond, and the top site\u2014were explored in combination with three molecular orientations: Down, H-bond, and Up configurations. The calculated adsorption energies range from \u221293 to \u2212145\u00a0meV, indicating that the interaction is dominated by weak van der Waals forces characteristic of physisorption. The most stable configuration corresponds to the Down orientation above the center of the hexagonal ring, with an adsorption energy of \u2212145\u00a0meV and an equilibrium distance of 3.27\u00a0\u00c5 defined as the vertical separation between the oxygen atom of the water molecule and the graphene plane. These results are in close agreement with previous theoretical studies and confirm the non-reactive and hydrophobic nature of pristine graphene.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s00894-026-06663-1","type":"journal-article","created":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T08:44:39Z","timestamp":1772527479000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Adsorption of water on pristine graphene: a van der Waals density functional study with the vdW-C09 approach"],"prefix":"10.1007","volume":"32","author":[{"given":"Aline Oliveira","family":"Santos","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bruno H. 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